ethane;methyl 3-[[(4R)-7-[4-(difluoromethoxy)-N-methylanilino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate;molecular hydrogen

C27H33F2N3O4 — CID 144987087

IUPACethane;methyl 3-[[(4R)-7-[4-(difluoromethoxy)-N-methylanilino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate;molecular hydrogen
SMILESCC.COC(=O)c1ccncc1NC[C@@H]1CCOc2cc(N(C)c3ccc(OC(F)F)cc3)ccc21.[H][H]
InChIInChI=1S/C25H25F2N3O4.C2H6.H2/c1-30(17-3-6-19(7-4-17)34-25(26)27)18-5-8-20-16(10-12-33-23(20)13-18)14-29-22-15-28-11-9-21(22)24(31)32-2;1-2;/h3-9,11,13,15-16,25,29H,10,12,14H2,1-2H3;1-2H3;1H/t16-;;/m0../s1
InChIKeyJPNHPWAFRPRRQO-SQKCAUCHSA-N
MW501.57 g/mol
LogP6.49
Rot. Bonds8

About ethane;methyl 3-[[(4R)-7-[4-(difluoromethoxy)-N-methylanilino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate;molecular hydrogen

ethane;methyl 3-[[(4R)-7-[4-(difluoromethoxy)-N-methylanilino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate;molecular hydrogen (PubChem CID 144987087) has the molecular formula C27H33F2N3O4 and a molecular weight of 501.57 g/mol. Its IUPAC name is ethane;methyl 3-[[(4R)-7-[4-(difluoromethoxy)-N-methylanilino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate;molecular hydrogen.

Molecular Properties

Compound Nameethane;methyl 3-[[(4R)-7-[4-(difluoromethoxy)-N-methylanilino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate;molecular hydrogen
PubChem CID144987087
Molecular FormulaC27H33F2N3O4
Molecular Weight501.57 g/mol
Exact Mass501.24
IUPAC Nameethane;methyl 3-[[(4R)-7-[4-(difluoromethoxy)-N-methylanilino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate;molecular hydrogen
SMILESCC.COC(=O)c1ccncc1NC[C@@H]1CCOc2cc(N(C)c3ccc(OC(F)F)cc3)ccc21.[H][H]
InChIInChI=1S/C25H25F2N3O4.C2H6.H2/c1-30(17-3-6-19(7-4-17)34-25(26)27)18-5-8-20-16(10-12-33-23(20)13-18)14-29-22-15-28-11-9-21(22)24(31)32-2;1-2;/h3-9,11,13,15-16,25,29H,10,12,14H2,1-2H3;1-2H3;1H/t16-;;/m0../s1
InChIKeyJPNHPWAFRPRRQO-SQKCAUCHSA-N
XLogP6.49
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.57
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-[[(4R)-7-[4-(difluoromethoxy)-N-methylanilino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate;molecular hydrogen?
The IUPAC name of ethane;methyl 3-[[(4R)-7-[4-(difluoromethoxy)-N-methylanilino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate;molecular hydrogen (CID 144987087) is ethane;methyl 3-[[(4R)-7-[4-(difluoromethoxy)-N-methylanilino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate;molecular hydrogen.
What is the SMILES notation for ethane;methyl 3-[[(4R)-7-[4-(difluoromethoxy)-N-methylanilino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate;molecular hydrogen?
The canonical SMILES for ethane;methyl 3-[[(4R)-7-[4-(difluoromethoxy)-N-methylanilino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate;molecular hydrogen is CC.COC(=O)c1ccncc1NC[C@@H]1CCOc2cc(N(C)c3ccc(OC(F)F)cc3)ccc21.[H][H].
What is the InChIKey of ethane;methyl 3-[[(4R)-7-[4-(difluoromethoxy)-N-methylanilino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate;molecular hydrogen?
The InChIKey is JPNHPWAFRPRRQO-SQKCAUCHSA-N. The full InChI is InChI=1S/C25H25F2N3O4.C2H6.H2/c1-30(17-3-6-19(7-4-17)34-25(26)27)18-5-8-20-16(10-12-33-23(20)13-18)14-29-22-15-28-11-9-21(22)24(31)32-2;1-2;/h3-9,11,13,15-16,25,29H,10,12,14H2,1-2H3;1-2H3;1H/t16-;;/m0../s1.
What are the key properties of ethane;methyl 3-[[(4R)-7-[4-(difluoromethoxy)-N-methylanilino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate;molecular hydrogen?
ethane;methyl 3-[[(4R)-7-[4-(difluoromethoxy)-N-methylanilino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate;molecular hydrogen has a molecular weight of 501.57 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-[[(4R)-7-[4-(difluoromethoxy)-N-methylanilino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate;molecular hydrogen is sourced from PubChem (CID 144987087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).